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 Contributor Abstract 

Stephen F. Nelsen

   65th Birthday Symposium
Madison, Wisconsin
June 3-4, 2005

Timothy Clark

Computer-Chemie-Centrum, Friedrich-Alexander-Universität, Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen, 
Deutschland

Electron-Transfer Catalysis and Two-State Reactivity

Electron transfer between metal atoms and ions and small hydrocarbons (ethylene and acetylene) is used as a model system to demonstrate the dominant effect of the Coulomb energy of the ion pair that results from electron transfer in determining the thermodynamics of electron transfer. This ion-pairing energy results, for instance, in the unexpected effect that the unipositive ions of group II metals reduce, rather than oxidize, organic substrates.

This type of electron transfer can provide an effective catalysis mechanism by opening a radical-ion reaction path to the reacting ligand system. This will be demonstrated using acetylene and phosphaacetylene oligomerizations and the quadricyclane-to-norbornadiene rearrangement as examples. The fact that such a mechanism is often accompanied by an increase from low to high spin will be justified and illustrated.

Biographical Sketch

Tim Clark was born in southern England and studied chemistry at the University of Kent at Canterbury, where he was awarded a first class honours Bachelor of Science in 1970. He obtained his Ph.D. from the Queen’s University Belfast in 1973 after working on the thermochemistry and solid phase properties of adamantane and diamantane derivatives. After two years as an Imperial Chemical Industries Postdoctoral Fellow in Belfast, he moved in 1975 to Princeton University as a NATO Postdoctoral Fellow working for Paul Schleyer. He then followed Schleyer to the Institut für Organische Chemie of the Universität Erlangen-Nürnberg in 1976. He is currently Technical Director of the Computer-Chemie-Centrum in Erlangen. His research areas include the development and application of quantum mechanical and classical simulation methods in inorganic, organic and biological chemistry, electron-transfer theory and the simulation of reaction mechanisms, especially enzymatic, and the mechanisms of signal-transduction processes. He is the author of over 230 articles in scientific journals and two books, was among the top 500 most cited chemists in the 1997 compilation, is the founding editor of the Journal of Molecular Modeling and chief executive officer of Cepos InSIlico Ltd., a joint company formed by the Universities of Aberdeen, Edinburgh, Erlangen, Portsmouth and Southampton.

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